1. Technical Field
The present invention relates to an electronic state calculation method, an electronic state calculation device, and a computer program capable of calculating an electronic state of a substance by a first-principle calculation, and a recording medium in which the computer program is recorded.
2. Description of Related Art
Conventionally, among a method called a first-principle calculation theory of estimating a physical or chemical properties (called properties hereinafter) of a substance according to a basic rule of quantum mechanics, a first-principle electronic state calculation theory based on a density functional theory is known, in which by exactly realizing reproduction of total energy and one-electron density, properties such as mechanical properties including elasticity, conductive properties including superconductive properties, a dielectric property, and a magnetic property, are reproduced with relatively high accuracy, and a calculation scale is settled in an implementable range. This calculation theory is already applied to design of a substance, and there exist a plurality of examples with its estimation accuracy verified through experiments (for example, see “Keisanki Material Design Nyumon (Approach to calculator material design)” edited by Hideaki Kasai, Hisazumi Akai, Hiroshi Yoshida, Osaka University Press (2005)).